Me and aiida go way back, but sadly, I never got the opportunity to use it extensively until now. Lately, as I got more exposure, I feel the same as the first time I started experimenting with it: Lost!
I decided to do this post, not to do criticism – if anything, I am the last person to do it, as I have one or two repos that I need to find the time to finish documenting. I just like the idea and its purpose and would like to talk about it as a user, so that you don’t feel alone. Since it’s changing versions fast, it’s quite possible the issues I point out here will be solved soon.
If someone doesn’t know of what aiida is, it is an automation software than lets you run multiple simulations, read the outputs, adjust, re-run and basically it is like a little robot that does a lot of the boring work for you, while it’s fairly updated on new methods and algorithms (check this example).
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One of the things that excites me about learning is the process of creating connections between different things. I believe, this is also the process of learning that is persistent throughout our lives, and in my opinion it can be as powerful as the process of learning in our childhood.
I therefore decided to start writing down notions that I read and which connect to notions I had read before. It’s funny how this can also be converted into a ‘computational’ network, and observe how clusters are formed between its nodes. The difference is that here I will not be connecting words between them, but rather presenting the same word, with the same conceptual meaning, used in different sub-domains in physics. Maybe the most appropriate measure here is when the network would ‘break down’. That is, when the meaning between different uses will change completely.
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Last week I was trying to find what the format of the filp file is for Quantum Espresso that produced by bands.x with the appropriate variable set, and which contains the matrix elements of the momentum operator between valence and conduction bands.
As I couldn’t find any documentation on is format, or any .gnu files to plot it, I thought it would be faster for me to go through the code, and indeed it was quite easy to figure out what was being printed, so I thought I would post this here too.
I will also upload a python notebook that converts them into .csv file, as soon as I double check that it is working properly. Continue reading →